(2E)-1-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 180897
• Molecular Formular: C27H22BrNO3
• Molecular Mass: 488.37248
• Monoisotopic Mass: 487.07830557
• SMILES: c1(c(c(nc2c1cc(cc2)Br)C)C(=O)/C=C/c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2c(C)nc3c(c2c2ccccc2)cc(cc3)Br)ccc1OC
• InChI: InChI=1S/C27H22BrNO3/c1-17-26(23(30)13-9-18-10-14-24(31-2)25(15-18)32-3)27(19-7-5-4-6-8-19)21-16-20(28)11-12-22(21)29-17/h4-16H,1-3H3/b13-9+
• InChIKey: SMTNMKAGXARTRH-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164236807
• PubChem CID: 5343373

CALCULATED PROPERTIES

• Acid pKa: 16.499481
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.27441
• LogD (pH = 7.4): 6.279915
• Log P: 6.2799854
• Molar Refractivity: 131.0752 cm^3
• Polarizability: 52.340515 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds